methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate

C24H25NO5 — CID 97045626

IUPACmethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O)c(CN3CC[C@H](c4ccccc4)C3)c2oc1=O
InChIInChI=1S/C24H25NO5/c1-15-18-8-9-21(26)20(23(18)30-24(28)19(15)12-22(27)29-2)14-25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,17,26H,10-14H2,1-2H3/t17-/m0/s1
InChIKeyIUHARTVWJBCXCE-KRWDZBQOSA-N
MW407.47 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate

methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate (PubChem CID 97045626) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
PubChem CID97045626
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O)c(CN3CC[C@H](c4ccccc4)C3)c2oc1=O
InChIInChI=1S/C24H25NO5/c1-15-18-8-9-21(26)20(23(18)30-24(28)19(15)12-22(27)29-2)14-25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,17,26H,10-14H2,1-2H3/t17-/m0/s1
InChIKeyIUHARTVWJBCXCE-KRWDZBQOSA-N
XLogP3.51
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate (CID 97045626) is methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(O)c(CN3CC[C@H](c4ccccc4)C3)c2oc1=O.
What is the InChIKey of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate?
The InChIKey is IUHARTVWJBCXCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO5/c1-15-18-8-9-21(26)20(23(18)30-24(28)19(15)12-22(27)29-2)14-25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,17,26H,10-14H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate?
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-hydroxy-4-methyl-2-oxo-8-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]chromen-3-yl]acetate is sourced from PubChem (CID 97045626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).